| Time-dependent density-functional approach for biological chromophores: The case of the green fluorescent protein MAL Marques, X López, D Varsano, A Castro, A Rubio Physical review letters 90 (25), 258101, 2003 | 248 | 2003 |
| A semiempirical theoretical study on the formation of. beta.-lactams from ketenes and imines FP Cossio, JM Ugalde, X Lopez, B Lecea, C Palomo Journal of the American Chemical Society 115 (3), 995-1004, 1993 | 199 | 1993 |
| Theoretical Evaluation of pKa in Phosphoranes: Implications for Phosphate Ester Hydrolysis X Lopez, M Schaefer, A Dejaegere, M Karplus Journal of the American Chemical Society 124 (18), 5010-5018, 2002 | 152 | 2002 |
| Water-promoted hydrolysis of a highly twisted amide: Rate acceleration caused by the twist of the amide bond JI Mujika, JM Mercero, X Lopez Journal of the American Chemical Society 127 (12), 4445-4453, 2005 | 149 | 2005 |
| A natural orbital functional for multiconfigurational states M Piris, X Lopez, F Ruipérez, JM Matxain, JM Ugalde The Journal of chemical physics 134 (16), 2011 | 146 | 2011 |
| Pro-oxidant activity of aluminum: promoting the Fenton reaction by reducing Fe (III) to Fe (II) F Ruipérez, JI Mujika, JM Ugalde, C Exley, X Lopez Journal of inorganic biochemistry 117, 118-123, 2012 | 141 | 2012 |
| Theoretical methods that help understanding the structure and reactivity of gas phase ions JM Mercero, JM Matxain, X Lopez, DM York, A Largo, LA Eriksson, ... International Journal of Mass Spectrometry 240 (1), 37-99, 2005 | 132 | 2005 |
| The structure and stability of biological metaphosphate, phosphate, and phosphorane compounds in the gas phase and in solution K Range, MJ McGrath, X Lopez, DM York Journal of the American Chemical Society 126 (6), 1654-1665, 2004 | 109 | 2004 |
| Pro-oxidant activity of aluminum: stabilization of the aluminum superoxide radical ion JI Mujika, F Ruipérez, I Infante, JM Ugalde, C Exley, X Lopez The Journal of Physical Chemistry A 115 (24), 6717-6723, 2011 | 91 | 2011 |
| Nucleophilic attack on phosphate diesters: a density functional study of in− line reactivity in dianionic, monoanionic, and neutral systems X Lopez, A Dejaegere, F Leclerc, DM York, M Karplus The Journal of Physical Chemistry B 110 (23), 11525-11539, 2006 | 90 | 2006 |
| Alkaline hydrolysis of amide bonds: effect of bond twist and nitrogen pyramidalization X Lopez, JI Mujika, GM Blackburn, M Karplus The Journal of Physical Chemistry A 107 (13), 2304-2315, 2003 | 87 | 2003 |
| Communications: Accurate description of atoms and molecules by natural orbital functional theory M Piris, JM Matxain, X Lopez, JM Ugalde The Journal of chemical physics 132 (3), 2010 | 86 | 2010 |
| Resonance structures of the amide bond: The advantages of planarity JI Mujika, JM Matxain, LA Eriksson, X Lopez Chemistry–A European Journal 12 (27), 7215-7224, 2006 | 86 | 2006 |
| Hybrid QM/MM study of thio effects in transphosphorylation reactions BA Gregersen, X Lopez, DM York Journal of the American Chemical Society 125 (24), 7178-7179, 2003 | 85 | 2003 |
| New Solids Based on B12N12 Fullerenes JM Matxain, LA Eriksson, JM Mercero, X Lopez, M Piris, JM Ugalde, ... The Journal of Physical Chemistry C 111 (36), 13354-13360, 2007 | 84 | 2007 |
| Optical absorption of the blue fluorescent protein: A first-principles study X Lopez, MAL Marques, A Castro, A Rubio Journal of the American Chemical Society 127 (35), 12329-12337, 2005 | 80 | 2005 |
| Communication: The role of the positivity N-representability conditions in natural orbital functional theory M Piris, JM Matxain, X Lopez, JM Ugalde The Journal of chemical physics 133 (11), 2010 | 79 | 2010 |
| On the stereochemical outcome of the catalyzed and uncatalyzed cycloaddition reaction between activated ketenes and aldehydes to form cis-and trans-2-oxetanones. an ab initio study B Lecea, A Arrieta, X Lopez, JM Ugalde, FP Cossio Journal of the American Chemical Society 117 (49), 12314-12321, 1995 | 78 | 1995 |
| Riboflavin as a Bioorthogonal Photocatalyst for the Activation of a Pt IV Prodrug S Alonso-de Castro, E Ruggiero, A Ruiz-de-Angulo, E Rezabal, ... Chemical Science 8 (6), 4619-4625, 2017 | 71 | 2017 |
| The intrapair electron correlation in natural orbital functional theory M Piris, JM Matxain, X Lopez The Journal of Chemical Physics 139 (23), 2013 | 71 | 2013 |
